GENERAL INFO

Title: 000151252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -747.309858707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8877 0.4359 1.3606 13.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
15.1409 -85.3859 -86.5038 14.7650 -3.9700 -4.2953

JOB |

Energies

Energy Value Units
SCF Done: -747.309855822 Eh
Zero-point correction 0.286150 Eh
Thermal correction to Energy 0.302650 Eh
Thermal correction to Enthalpy 0.303594 Eh
Thermal correction to Gibbs Free Energy 0.241754 Eh
Sum of electronic and zero-point Energies -747.023706 Eh
Sum of electronic and thermal Energies -747.007206 Eh
Sum of electronic and thermal Enthalpies -747.006262 Eh
Sum of electronic and thermal Free Energies -747.068102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5934 0.8744 1.4497 12.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
8.6886 -82.5344 -89.8638 12.0516 -3.6085 1.9212

Report data Creative Commons License
This HTML file Creative Commons License